USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0511 K(o=-0.051,f=-0.94) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -2.582 9.209 -3.247 1.00 0.00 N ATOM 39 CA PHE A 3 -3.646 8.999 -2.228 1.00 0.00 C ATOM 40 C PHE A 3 -3.376 7.761 -1.330 1.00 0.00 C ATOM 41 O PHE A 3 -2.566 6.913 -1.695 1.00 0.00 O ATOM 42 CB PHE A 3 -5.040 8.898 -2.876 1.00 0.00 C ATOM 43 CG PHE A 3 -5.516 10.188 -3.487 1.00 0.00 C ATOM 44 CD1 PHE A 3 -6.243 11.099 -2.736 1.00 0.00 C ATOM 45 CD2 PHE A 3 -5.235 10.487 -4.811 1.00 0.00 C ATOM 46 CE1 PHE A 3 -6.681 12.285 -3.295 1.00 0.00 C ATOM 47 CE2 PHE A 3 -5.671 11.673 -5.374 1.00 0.00 C ATOM 48 CZ PHE A 3 -6.394 12.572 -4.616 1.00 0.00 C ATOM 0 HA PHE A 3 -3.626 9.879 -1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -5.018 8.127 -3.646 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -5.759 8.576 -2.123 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.470 10.880 -1.703 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -4.670 9.787 -5.409 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.247 12.987 -2.700 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -5.446 11.896 -6.407 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.735 13.498 -5.055 1.00 0.00 H new ATOM 58 N PHE A 4 -4.084 7.623 -0.172 1.00 0.00 N ATOM 59 CA PHE A 4 -3.855 6.498 0.745 1.00 0.00 C ATOM 60 C PHE A 4 -4.365 5.174 0.156 1.00 0.00 C ATOM 61 O PHE A 4 -3.572 4.262 -0.103 1.00 0.00 O ATOM 62 CB PHE A 4 -4.511 6.784 2.107 1.00 0.00 C ATOM 63 CG PHE A 4 -3.878 6.047 3.257 1.00 0.00 C ATOM 64 CD1 PHE A 4 -4.331 4.790 3.624 1.00 0.00 C ATOM 65 CD2 PHE A 4 -2.833 6.614 3.969 1.00 0.00 C ATOM 66 CE1 PHE A 4 -3.751 4.111 4.681 1.00 0.00 C ATOM 67 CE2 PHE A 4 -2.250 5.940 5.026 1.00 0.00 C ATOM 68 CZ PHE A 4 -2.711 4.687 5.382 1.00 0.00 C ATOM 0 H PHE A 4 -4.806 8.275 0.134 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.780 6.393 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.463 7.855 2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.566 6.517 2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.145 4.335 3.079 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.470 7.594 3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.112 3.131 4.957 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.436 6.392 5.573 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.258 4.159 6.208 1.00 0.00 H new ATOM 78 N ALA A 5 -5.687 5.105 -0.099 1.00 0.00 N ATOM 79 CA ALA A 5 -6.343 3.903 -0.647 1.00 0.00 C ATOM 80 C ALA A 5 -5.736 3.439 -1.977 1.00 0.00 C ATOM 81 O ALA A 5 -5.876 2.269 -2.348 1.00 0.00 O ATOM 82 CB ALA A 5 -7.833 4.159 -0.815 1.00 0.00 C ATOM 0 H ALA A 5 -6.328 5.880 0.069 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.179 3.098 0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.312 3.268 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.272 4.399 0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.984 4.994 -1.499 1.00 0.00 H new ATOM 88 N GLU A 6 -5.069 4.358 -2.685 1.00 0.00 N ATOM 89 CA GLU A 6 -4.437 4.039 -3.961 1.00 0.00 C ATOM 90 C GLU A 6 -2.935 3.792 -3.782 1.00 0.00 C ATOM 91 O GLU A 6 -2.424 2.775 -4.258 1.00 0.00 O ATOM 92 CB GLU A 6 -4.689 5.146 -4.993 1.00 0.00 C ATOM 93 CG GLU A 6 -6.130 5.225 -5.475 1.00 0.00 C ATOM 94 CD GLU A 6 -6.359 6.367 -6.445 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.565 7.509 -5.979 1.00 0.00 O ATOM 96 OE2 GLU A 6 -6.332 6.123 -7.668 1.00 0.00 O1- ATOM 0 H GLU A 6 -4.955 5.328 -2.392 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.888 3.121 -4.337 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.409 6.105 -4.558 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.038 4.983 -5.852 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.400 4.285 -5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.790 5.345 -4.616 1.00 0.00 H new ATOM 103 N ASP A 7 -2.223 4.718 -3.095 1.00 0.00 N ATOM 104 CA ASP A 7 -0.771 4.554 -2.864 1.00 0.00 C ATOM 105 C ASP A 7 -0.460 3.431 -1.853 1.00 0.00 C ATOM 106 O ASP A 7 0.680 2.961 -1.791 1.00 0.00 O ATOM 107 CB ASP A 7 -0.130 5.867 -2.399 1.00 0.00 C ATOM 108 CG ASP A 7 1.326 5.989 -2.813 1.00 0.00 C ATOM 109 OD1 ASP A 7 2.199 5.486 -2.073 1.00 0.00 O ATOM 110 OD2 ASP A 7 1.593 6.587 -3.877 1.00 0.00 O1- ATOM 0 H ASP A 7 -2.622 5.569 -2.699 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.339 4.268 -3.823 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.692 6.706 -2.810 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.202 5.937 -1.314 1.00 0.00 H new ATOM 115 N VAL A 8 -1.473 3.005 -1.067 1.00 0.00 N ATOM 116 CA VAL A 8 -1.301 1.930 -0.063 1.00 0.00 C ATOM 117 C VAL A 8 -0.820 0.600 -0.701 1.00 0.00 C ATOM 118 O VAL A 8 -0.156 -0.202 -0.039 1.00 0.00 O ATOM 119 CB VAL A 8 -2.612 1.712 0.770 1.00 0.00 C ATOM 120 CG1 VAL A 8 -3.760 1.154 -0.076 1.00 0.00 C ATOM 121 CG2 VAL A 8 -2.362 0.829 1.992 1.00 0.00 C ATOM 0 H VAL A 8 -2.417 3.388 -1.108 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.517 2.260 0.619 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.919 2.698 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.643 1.022 0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.988 1.850 -0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.467 0.192 -0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.293 0.700 2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.995 -0.145 1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.620 1.301 2.636 1.00 0.00 H new ATOM 131 N GLY A 9 -1.167 0.391 -1.982 1.00 0.00 N ATOM 132 CA GLY A 9 -0.775 -0.823 -2.701 1.00 0.00 C ATOM 133 C GLY A 9 0.718 -0.897 -3.018 1.00 0.00 C ATOM 134 O GLY A 9 1.220 -1.965 -3.382 1.00 0.00 O ATOM 0 H GLY A 9 -1.717 1.048 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.054 -1.693 -2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.338 -0.880 -3.633 1.00 0.00 H new ATOM 138 N SER A 10 1.416 0.236 -2.877 1.00 0.00 N ATOM 139 CA SER A 10 2.855 0.311 -3.147 1.00 0.00 C ATOM 140 C SER A 10 3.618 0.943 -1.979 1.00 0.00 C ATOM 141 O SER A 10 4.814 0.675 -1.798 1.00 0.00 O ATOM 142 CB SER A 10 3.111 1.107 -4.430 1.00 0.00 C ATOM 143 OG SER A 10 2.491 2.381 -4.379 1.00 0.00 O ATOM 0 H SER A 10 1.003 1.119 -2.575 1.00 0.00 H new ATOM 0 HA SER A 10 3.221 -0.708 -3.273 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.184 1.228 -4.577 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.733 0.550 -5.287 1.00 0.00 H new ATOM 0 HG SER A 10 2.673 2.867 -5.210 1.00 0.00 H new ATOM 149 N ASN A 11 2.913 1.770 -1.179 1.00 0.00 N ATOM 150 CA ASN A 11 3.502 2.465 -0.018 1.00 0.00 C ATOM 151 C ASN A 11 4.198 1.484 0.937 1.00 0.00 C ATOM 152 O ASN A 11 5.370 1.679 1.282 1.00 0.00 O ATOM 153 CB ASN A 11 2.414 3.263 0.725 1.00 0.00 C ATOM 154 CG ASN A 11 2.963 4.446 1.512 1.00 0.00 C ATOM 155 OD1 ASN A 11 3.924 5.100 1.101 1.00 0.00 O ATOM 156 ND2 ASN A 11 2.349 4.727 2.656 1.00 0.00 N ATOM 0 H ASN A 11 1.923 1.973 -1.320 1.00 0.00 H new ATOM 0 HA ASN A 11 4.262 3.154 -0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.682 3.625 0.003 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.886 2.596 1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.670 5.508 3.228 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.557 4.162 2.962 1.00 0.00 H new ATOM 163 N LYS A 12 3.475 0.412 1.327 1.00 0.00 N ATOM 164 CA LYS A 12 4.014 -0.623 2.224 1.00 0.00 C ATOM 165 C LYS A 12 5.245 -1.284 1.595 1.00 0.00 C ATOM 166 O LYS A 12 6.329 -1.306 2.201 1.00 0.00 O ATOM 167 CB LYS A 12 2.944 -1.677 2.544 1.00 0.00 C ATOM 168 CG LYS A 12 1.901 -1.206 3.551 1.00 0.00 C ATOM 169 CD LYS A 12 0.888 -2.300 3.873 1.00 0.00 C ATOM 170 CE LYS A 12 -0.405 -2.123 3.089 1.00 0.00 C ATOM 171 NZ LYS A 12 -1.380 -3.213 3.370 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.513 0.244 1.031 1.00 0.00 H new ATOM 0 HA LYS A 12 4.313 -0.146 3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.441 -1.963 1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.432 -2.571 2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.398 -0.890 4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.381 -0.334 3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.321 -3.274 3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.670 -2.290 4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.853 -1.162 3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.182 -2.102 2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.246 -3.055 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.963 -4.128 3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.613 -3.218 4.384 1.00 0.00 H new ATOM 185 N GLY A 13 5.068 -1.767 0.346 1.00 0.00 N ATOM 186 CA GLY A 13 6.147 -2.406 -0.406 1.00 0.00 C ATOM 187 C GLY A 13 7.331 -1.476 -0.625 1.00 0.00 C ATOM 188 O GLY A 13 8.476 -1.931 -0.710 1.00 0.00 O ATOM 0 H GLY A 13 4.181 -1.722 -0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.481 -3.296 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.766 -2.738 -1.372 1.00 0.00 H new ATOM 192 N ALA A 14 7.040 -0.166 -0.713 1.00 0.00 N ATOM 193 CA ALA A 14 8.072 0.857 -0.889 1.00 0.00 C ATOM 194 C ALA A 14 8.785 1.157 0.435 1.00 0.00 C ATOM 195 O ALA A 14 10.022 1.224 0.475 1.00 0.00 O ATOM 196 CB ALA A 14 7.466 2.130 -1.466 1.00 0.00 C ATOM 0 H ALA A 14 6.091 0.205 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 14 8.812 0.472 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.247 2.881 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.015 1.912 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.703 2.510 -0.787 1.00 0.00 H new ATOM 202 N ILE A 15 7.999 1.302 1.528 1.00 0.00 N ATOM 203 CA ILE A 15 8.566 1.594 2.861 1.00 0.00 C ATOM 204 C ILE A 15 9.309 0.386 3.451 1.00 0.00 C ATOM 205 O ILE A 15 10.311 0.565 4.148 1.00 0.00 O ATOM 206 CB ILE A 15 7.520 2.125 3.891 1.00 0.00 C ATOM 207 CG1 ILE A 15 6.309 1.190 4.038 1.00 0.00 C ATOM 208 CG2 ILE A 15 7.061 3.526 3.506 1.00 0.00 C ATOM 209 CD1 ILE A 15 5.933 0.899 5.477 1.00 0.00 C ATOM 0 H ILE A 15 6.982 1.222 1.512 1.00 0.00 H new ATOM 0 HA ILE A 15 9.279 2.399 2.684 1.00 0.00 H new ATOM 0 HB ILE A 15 8.017 2.159 4.860 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.453 1.637 3.532 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.524 0.249 3.531 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.332 3.883 4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.919 4.199 3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.604 3.500 2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.070 0.233 5.500 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.773 0.423 5.983 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.685 1.832 5.984 1.00 0.00 H new ATOM 221 N ILE A 16 8.818 -0.842 3.172 1.00 0.00 N ATOM 222 CA ILE A 16 9.490 -2.061 3.673 1.00 0.00 C ATOM 223 C ILE A 16 10.809 -2.295 2.918 1.00 0.00 C ATOM 224 O ILE A 16 11.839 -2.601 3.526 1.00 0.00 O ATOM 225 CB ILE A 16 8.594 -3.343 3.615 1.00 0.00 C ATOM 226 CG1 ILE A 16 8.061 -3.638 2.201 1.00 0.00 C ATOM 227 CG2 ILE A 16 7.435 -3.228 4.596 1.00 0.00 C ATOM 228 CD1 ILE A 16 8.849 -4.700 1.464 1.00 0.00 C ATOM 0 H ILE A 16 7.980 -1.014 2.617 1.00 0.00 H new ATOM 0 HA ILE A 16 9.696 -1.882 4.728 1.00 0.00 H new ATOM 0 HB ILE A 16 9.231 -4.181 3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.020 -3.954 2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.075 -2.717 1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.822 -4.128 4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.825 -3.114 5.608 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.827 -2.360 4.341 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.416 -4.854 0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.885 -4.378 1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.814 -5.634 2.025 1.00 0.00 H new ATOM 240 N GLY A 17 10.747 -2.144 1.582 1.00 0.00 N ATOM 241 CA GLY A 17 11.918 -2.297 0.724 1.00 0.00 C ATOM 242 C GLY A 17 12.912 -1.153 0.871 1.00 0.00 C ATOM 243 O GLY A 17 14.119 -1.385 0.976 1.00 0.00 O ATOM 0 H GLY A 17 9.890 -1.915 1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.416 -3.237 0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.595 -2.360 -0.315 1.00 0.00 H new ATOM 247 N LEU A 18 12.385 0.096 0.882 1.00 0.00 N ATOM 248 CA LEU A 18 13.193 1.332 1.012 1.00 0.00 C ATOM 249 C LEU A 18 14.176 1.497 -0.157 1.00 0.00 C ATOM 250 O LEU A 18 15.122 0.685 -0.263 1.00 0.00 O ATOM 251 CB LEU A 18 13.950 1.375 2.373 1.00 0.00 C ATOM 252 CG LEU A 18 14.060 2.746 3.098 1.00 0.00 C ATOM 253 CD1 LEU A 18 14.782 3.789 2.250 1.00 0.00 C ATOM 254 CD2 LEU A 18 12.688 3.262 3.533 1.00 0.00 C ATOM 255 OXT LEU A 18 13.986 2.438 -0.955 1.00 0.00 O1- ATOM 0 H LEU A 18 11.384 0.274 0.801 1.00 0.00 H new ATOM 0 HA LEU A 18 12.497 2.170 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.460 0.676 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.961 1.002 2.206 1.00 0.00 H new ATOM 0 HG LEU A 18 14.660 2.577 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 18 14.835 4.730 2.798 1.00 0.00 H new ATOM 0 HD12 LEU A 18 15.791 3.442 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 18 14.237 3.941 1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.803 4.222 4.036 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.051 3.386 2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 18 12.230 2.547 4.216 1.00 0.00 H new